#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:12:27 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126813.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126813
loop_
_publ_author_name
'Willauer, Aurélien R'
'Dabrowska, Anna M.'
'Scopelliti, Rosario'
'Mazzanti, Marinella'
_publ_section_title
;
 Structure and small molecule activation reactivity of a
 metallasilsesquioxane of divalent ytterbium.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8936
_journal_page_last               8939
_journal_paper_doi               10.1039/d0cc04197a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C118 H214 N2 O28 Si16 Yb2'
_chemical_formula_sum            'C118 H214 N2 O28 Si16 Yb2'
_chemical_formula_weight         2904.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-05-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-02 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                113.031(9)
_cell_angle_beta                 90.664(14)
_cell_angle_gamma                100.204(10)
_cell_formula_units_Z            2
_cell_length_a                   16.342(2)
_cell_length_b                   23.291(3)
_cell_length_c                   24.187(4)
_cell_measurement_reflns_used    364
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      3
_cell_measurement_theta_min      22
_cell_volume                     8305(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            107079
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.271
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0858 after correction.
The Ratio of minimum to maximum transmission is 0.6691.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1556
_refine_ls_number_reflns         36962
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0642P)²+51.6927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25240
_reflns_number_total             36962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04197a2.cif
_cod_data_source_block           ad61
_cod_depositor_comments
'Adding full bibliography for 7126813--7126814.cif.'
_cod_database_code               7126813
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.820
_shelx_estimated_absorpt_t_min   0.747
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-C43 \\sim C44-C45 \\sim C45-C46 \\sim C46-C47 \\sim C47-C48 \\sim C48-C43
\\sim C42-C37 \\sim C41-C42
 \\sim C40-C41 \\sim C39-C40 \\sim C38-C39 \\sim C38-C37
 with sigma of 0.02
 Si5-C37 \\sim Si5-C43
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim
C45 \\sim C46 \\sim C47 \\sim C48: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=1-FVAR(1)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C43(H43), C52(H52),
 C58(H58), C72(H72), C78(H78), C84(H84), C90(H90), C96(H96), C105(H105),
 C111(H111)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C59(H59A,H59B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
  C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,
 H70B), C71(H71A,H71B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
 C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
  C82(H82A,H82B), C83(H83A,H83B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B),
 C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C97(H97A,H97B), C98(H98A,H98B),
  C99(H99A,H99B), C100(H10A,H10B), C101(H10C,H10D), C106(H10N,H10O), C107(H10P,
 H10Q), C108(H10R,H10S), C109(H10T,H10U), C110(H11A,H11B), C112(H11C,H11D),
 C113(H11E,H11F), C114(H11G,H11H), C115(H11I,H11J), C116(H11K,H11L), C117(H11M,
 H11N), C118(H11O,H11P), C119(H11Q,H11R), C120(H12A,H12B), C121(H12C,H12D),
 C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
5.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C102(H10E,H10F,
 H10G), C103(H10H,H10I,H10J), C104(H10K,H10L,H10M)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.77320(2) 0.22865(2) 0.22572(2) 0.01707(7) Uani 1 1 d . . . . .
Yb2 Yb 0.80833(2) 0.06419(2) 0.18080(2) 0.01835(7) Uani 1 1 d . . . . .
Si1 Si 0.57158(11) 0.25214(8) 0.19103(8) 0.0183(3) Uani 1 1 d . . . . .
Si2 Si 0.63527(12) 0.32180(8) 0.10867(8) 0.0200(4) Uani 1 1 d . . . . .
Si3 Si 0.56731(12) 0.44181(9) 0.18683(8) 0.0236(4) Uani 1 1 d . . . . .
Si4 Si 0.74037(12) 0.49831(9) 0.26225(8) 0.0241(4) Uani 1 1 d . . . . .
Si5 Si 0.65228(13) 0.50278(9) 0.37422(8) 0.0262(4) Uani 1 1 d D . . . .
Si6 Si 0.79233(16) 0.53823(10) 0.47640(10) 0.0381(5) Uani 1 1 d . . . . .
Si7 Si 0.52897(12) 0.38583(9) 0.28160(8) 0.0216(4) Uani 1 1 d . . . . .
Si8 Si 0.80099(12) 0.37189(8) 0.19390(8) 0.0212(4) Uani 1 1 d . . . . .
Si9 Si 0.72467(11) 0.11925(8) 0.30565(8) 0.0180(3) Uani 1 1 d . . . . .
Si10 Si 0.86525(11) 0.12180(8) 0.39929(8) 0.0186(4) Uani 1 1 d . . . . .
Si11 Si 0.76799(11) -0.00854(8) 0.39337(8) 0.0196(4) Uani 1 1 d . . . . .
Si12 Si 0.88645(12) -0.08091(9) 0.30430(8) 0.0210(4) Uani 1 1 d . . . . .
Si13 Si 0.72880(12) -0.14864(9) 0.21846(8) 0.0207(4) Uani 1 1 d . . . . .
Si14 Si 0.74218(13) -0.25003(9) 0.08737(9) 0.0300(4) Uani 1 1 d . . . . .
Si15 Si 0.66064(11) -0.02414(8) 0.27839(8) 0.0193(4) Uani 1 1 d . . . . .
Si16 Si 0.95313(11) 0.05036(8) 0.28986(8) 0.0194(4) Uani 1 1 d . . . . .
O1 O 0.6427(3) 0.2242(2) 0.21184(19) 0.0193(9) Uani 1 1 d . . . . .
O2 O 0.5943(3) 0.2671(2) 0.1313(2) 0.0221(10) Uani 1 1 d . . . . .
O3 O 0.5603(3) 0.3197(2) 0.2448(2) 0.0244(10) Uani 1 1 d . . . . .
O4 O 0.7316(3) 0.3507(2) 0.1361(2) 0.0243(10) Uani 1 1 d . . . . .
O5 O 0.5812(3) 0.3781(2) 0.1307(2) 0.0261(10) Uani 1 1 d . . . . .
O6 O 0.5189(3) 0.4215(2) 0.2371(2) 0.0283(11) Uani 1 1 d . . . . .
O7 O 0.6589(3) 0.4860(2) 0.2174(2) 0.0288(11) Uani 1 1 d . . . . .
O8 O 0.7701(3) 0.4316(2) 0.2494(2) 0.0256(10) Uani 1 1 d . . . . .
O9 O 0.7155(3) 0.5254(2) 0.3323(2) 0.0313(11) Uani 1 1 d . . . . .
O10 O 0.7073(3) 0.5026(2) 0.4303(2) 0.0358(12) Uani 1 1 d . . . . .
O11 O 0.6006(3) 0.4306(2) 0.3359(2) 0.0220(9) Uani 1 1 d . . . . .
O12 O 0.8056(3) 0.3150(2) 0.2135(2) 0.0267(10) Uani 1 1 d . . . . .
O13 O 0.7608(3) 0.2898(2) 0.33011(19) 0.0266(10) Uani 1 1 d . . . . .
O14 O 0.9135(3) 0.2554(2) 0.2716(2) 0.0266(10) Uani 1 1 d . . . . .
O15 O 0.7622(3) 0.1442(2) 0.25562(19) 0.0219(10) Uani 1 1 d . . . . .
O16 O 0.7944(3) 0.1379(2) 0.36246(19) 0.0219(10) Uani 1 1 d . . . . .
O17 O 0.7009(3) 0.0402(2) 0.26826(19) 0.0210(9) Uani 1 1 d . . . . .
O18 O 0.9414(3) 0.1029(2) 0.35762(19) 0.0245(10) Uani 1 1 d . . . . .
O19 O 0.8235(3) 0.0630(2) 0.41687(19) 0.0232(10) Uani 1 1 d . . . . .
O20 O 0.6917(3) -0.0151(2) 0.34588(19) 0.0235(10) Uani 1 1 d . . . . .
O21 O 0.8258(3) -0.0604(2) 0.3590(2) 0.0240(10) Uani 1 1 d . . . . .
O22 O 0.9328(3) -0.0198(2) 0.2929(2) 0.0233(10) Uani 1 1 d . . . . .
O23 O 0.8268(3) -0.1303(2) 0.2437(2) 0.0236(10) Uani 1 1 d . . . . .
O24 O 0.6961(3) -0.0830(2) 0.22745(19) 0.0218(9) Uani 1 1 d . . . . .
O25 O 0.7195(3) -0.1909(2) 0.1465(2) 0.0249(10) Uani 1 1 d . . . . .
O26 O 0.8920(3) 0.0525(2) 0.23904(19) 0.0228(10) Uani 1 1 d . . . . .
O27 O 0.8618(3) -0.0227(2) 0.1078(2) 0.0272(11) Uani 1 1 d . . . . .
O28 O 0.6847(3) 0.0020(2) 0.1244(2) 0.0234(10) Uani 1 1 d . . . . .
N1 N 0.8016(3) 0.1485(2) 0.1377(2) 0.0192(11) Uani 1 1 d . . . . .
N2 N 0.8767(3) 0.1273(2) 0.1448(2) 0.0203(11) Uani 1 1 d . . . . .
C1 C 0.7689(4) 0.1283(3) 0.0770(3) 0.0215(13) Uani 1 1 d . . . . .
C2 C 0.8046(5) 0.0916(3) 0.0271(3) 0.0302(16) Uani 1 1 d . . . . .
H2 H 0.856818 0.081037 0.032486 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7655(6) 0.0698(4) -0.0311(3) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.790195 0.043329 -0.064518 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6902(6) 0.0867(4) -0.0406(4) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.663554 0.071799 -0.080184 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6551(5) 0.1256(3) 0.0085(3) 0.0314(16) Uani 1 1 d . . . . .
H5 H 0.604531 0.138111 0.002664 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6936(4) 0.1463(3) 0.0663(3) 0.0252(14) Uani 1 1 d . . . . .
H6 H 0.668978 0.173169 0.099486 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9526(4) 0.1565(3) 0.1340(3) 0.0229(14) Uani 1 1 d . . . . .
C8 C 1.0249(4) 0.1362(4) 0.1455(3) 0.0315(16) Uani 1 1 d . . . . .
H8 H 1.019920 0.103183 0.159812 0.038 Uiso 1 1 calc R U . . .
C9 C 1.1021(5) 0.1632(4) 0.1364(4) 0.045(2) Uani 1 1 d . . . . .
H9 H 1.149919 0.149350 0.145322 0.054 Uiso 1 1 calc R U . . .
C10 C 1.1120(5) 0.2119(4) 0.1137(5) 0.051(3) Uani 1 1 d . . . . .
H10 H 1.165654 0.230570 0.107370 0.061 Uiso 1 1 calc R U . . .
C11 C 1.0400(5) 0.2313(4) 0.1011(4) 0.043(2) Uani 1 1 d . . . . .
H11 H 1.044739 0.263412 0.085742 0.052 Uiso 1 1 calc R U . . .
C12 C 0.9617(5) 0.2037(3) 0.1109(3) 0.0305(16) Uani 1 1 d . . . . .
H12 H 0.913549 0.217195 0.101753 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4654(4) 0.1990(3) 0.1710(3) 0.0210(13) Uani 1 1 d . . . . .
H13 H 0.437765 0.208969 0.209432 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4093(4) 0.2133(3) 0.1281(3) 0.0229(14) Uani 1 1 d . . . . .
H14A H 0.408265 0.259303 0.145082 0.027 Uiso 1 1 calc R U . . .
H14B H 0.433053 0.202555 0.088630 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3199(4) 0.1749(4) 0.1189(4) 0.0334(17) Uani 1 1 d . . . . .
H15A H 0.293932 0.189446 0.157508 0.040 Uiso 1 1 calc R U . . .
H15B H 0.286622 0.183083 0.089202 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3178(5) 0.1042(4) 0.0967(4) 0.0371(18) Uani 1 1 d . . . . .
H16A H 0.334211 0.088263 0.054921 0.044 Uiso 1 1 calc R U . . .
H16B H 0.260112 0.081927 0.096158 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3759(5) 0.0891(3) 0.1363(4) 0.0359(18) Uani 1 1 d . . . . .
H17A H 0.353979 0.098444 0.176189 0.043 Uiso 1 1 calc R U . . .
H17B H 0.376913 0.043039 0.117745 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4641(5) 0.1266(3) 0.1448(3) 0.0278(15) Uani 1 1 d . . . . .
H18A H 0.488591 0.114010 0.105577 0.033 Uiso 1 1 calc R U . . .
H18B H 0.498659 0.116757 0.172590 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6284(4) 0.2907(3) 0.0250(3) 0.0233(14) Uani 1 1 d . . . . .
H19 H 0.660002 0.255285 0.010263 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5376(5) 0.2638(4) -0.0039(3) 0.0308(16) Uani 1 1 d . . . . .
H20A H 0.513003 0.228138 0.007168 0.037 Uiso 1 1 calc R U . . .
H20B H 0.504076 0.297332 0.012095 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5339(5) 0.2402(4) -0.0727(3) 0.0343(17) Uani 1 1 d . . . . .
H21A H 0.474872 0.225689 -0.089605 0.041 Uiso 1 1 calc R U . . .
H21B H 0.561954 0.203358 -0.088968 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5763(5) 0.2926(4) -0.0926(3) 0.0397(19) Uani 1 1 d . . . . .
H22A H 0.576235 0.274824 -0.137070 0.048 Uiso 1 1 calc R U . . .
H22B H 0.544132 0.327248 -0.080685 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6646(5) 0.3193(4) -0.0644(3) 0.042(2) Uani 1 1 d . . . . .
H23A H 0.688579 0.355097 -0.075429 0.051 Uiso 1 1 calc R U . . .
H23B H 0.698399 0.285999 -0.080705 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6693(5) 0.3425(4) 0.0036(3) 0.0350(18) Uani 1 1 d . . . . .
H24A H 0.641220 0.379298 0.020134 0.042 Uiso 1 1 calc R U . . .
H24B H 0.728588 0.357284 0.019951 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5031(5) 0.4859(3) 0.1607(3) 0.0303(16) Uani 1 1 d . . . . .
H25 H 0.492601 0.522440 0.197207 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4171(6) 0.4445(5) 0.1299(5) 0.061(3) Uani 1 1 d . . . . .
H26A H 0.387363 0.428553 0.158103 0.073 Uiso 1 1 calc R U . . .
H26B H 0.425063 0.407293 0.093825 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3639(6) 0.4838(6) 0.1111(6) 0.079(4) Uani 1 1 d . . . . .
H27A H 0.310147 0.456112 0.089962 0.095 Uiso 1 1 calc R U . . .
H27B H 0.351618 0.518591 0.147648 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4073(7) 0.5114(5) 0.0710(5) 0.061(3) Uani 1 1 d . . . . .
H28A H 0.372479 0.537926 0.061957 0.074 Uiso 1 1 calc R U . . .
H28B H 0.413377 0.476425 0.032411 0.074 Uiso 1 1 calc R U . . .
C29 C 0.4920(6) 0.5514(4) 0.0980(4) 0.050(2) Uani 1 1 d . . . . .
H29A H 0.485814 0.589993 0.133157 0.060 Uiso 1 1 calc R U . . .
H29B H 0.520160 0.564983 0.067824 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5460(5) 0.5138(4) 0.1180(4) 0.0352(18) Uani 1 1 d . . . . .
H30A H 0.558719 0.478733 0.081843 0.042 Uiso 1 1 calc R U . . .
H30B H 0.599573 0.542354 0.138535 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8215(5) 0.5596(3) 0.2519(3) 0.0285(16) Uani 1 1 d . . . . .
H31 H 0.861091 0.536455 0.224642 0.034 Uiso 1 1 calc R U . . .
C32 C 0.7842(6) 0.5973(4) 0.2204(4) 0.048(2) Uani 1 1 d . . . . .
H32A H 0.752131 0.567071 0.181952 0.058 Uiso 1 1 calc R U . . .
H32B H 0.745477 0.621719 0.246499 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8536(7) 0.6432(5) 0.2076(4) 0.056(3) Uani 1 1 d . . . . .
H33A H 0.890461 0.618717 0.179366 0.067 Uiso 1 1 calc R U . . .
H33B H 0.828653 0.667462 0.188555 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9024(7) 0.6871(4) 0.2640(4) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.865632 0.713075 0.290869 0.063 Uiso 1 1 calc R U . . .
H34B H 0.946928 0.716319 0.255192 0.063 Uiso 1 1 calc R U . . .
C35 C 0.9417(7) 0.6541(5) 0.2965(4) 0.055(2) Uani 1 1 d . . . . .
H35A H 0.972393 0.685976 0.334815 0.066 Uiso 1 1 calc R U . . .
H35B H 0.981958 0.630544 0.271373 0.066 Uiso 1 1 calc R U . . .
C36 C 0.8731(6) 0.6073(4) 0.3098(4) 0.047(2) Uani 1 1 d . . . . .
H36A H 0.899410 0.584085 0.329469 0.056 Uiso 1 1 calc R U . . .
H36B H 0.835965 0.631459 0.338017 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5752(12) 0.5566(8) 0.3973(9) 0.033(3) Uani 0.507(8) 1 d D U P A 1
H37 H 0.535313 0.541943 0.360633 0.040 Uiso 0.507(8) 1 calc R U P A 1
C38 C 0.6035(9) 0.6297(6) 0.4155(6) 0.036(3) Uani 0.507(8) 1 d D U P A 1
H38A H 0.645756 0.647813 0.450606 0.043 Uiso 0.507(8) 1 calc R U P A 1
H38B H 0.629315 0.637528 0.381578 0.043 Uiso 0.507(8) 1 calc R U P A 1
C39 C 0.5285(9) 0.6624(7) 0.4313(7) 0.041(3) Uani 0.507(8) 1 d D U P A 1
H39A H 0.491407 0.648798 0.393961 0.049 Uiso 0.507(8) 1 calc R U P A 1
H39B H 0.548928 0.708866 0.445749 0.049 Uiso 0.507(8) 1 calc R U P A 1
C40 C 0.4761(11) 0.6495(6) 0.4791(7) 0.048(3) Uani 0.507(8) 1 d D U P A 1
H40A H 0.427804 0.670938 0.484614 0.057 Uiso 0.507(8) 1 calc R U P A 1
H40B H 0.510360 0.666623 0.518177 0.057 Uiso 0.507(8) 1 calc R U P A 1
C41 C 0.4452(12) 0.5768(6) 0.4580(8) 0.044(3) Uani 0.507(8) 1 d D U P A 1
H41A H 0.406575 0.560461 0.420959 0.052 Uiso 0.507(8) 1 calc R U P A 1
H41B H 0.414680 0.567680 0.489653 0.052 Uiso 0.507(8) 1 calc R U P A 1
C42 C 0.5212(15) 0.5436(13) 0.4452(11) 0.035(3) Uani 0.507(8) 1 d D U P A 1
H42A H 0.500932 0.497129 0.431181 0.042 Uiso 0.507(8) 1 calc R U P A 1
H42B H 0.556939 0.558060 0.483308 0.042 Uiso 0.507(8) 1 calc R U P A 1
C43 C 0.5833(13) 0.5601(10) 0.4092(8) 0.033(3) Uani 0.493(8) 1 d D U P A 2
H43 H 0.620999 0.601753 0.433399 0.040 Uiso 0.493(8) 1 calc R U P A 2
C44 C 0.5345(10) 0.5705(7) 0.3601(6) 0.033(2) Uani 0.493(8) 1 d D U P A 2
H44A H 0.574324 0.584594 0.335303 0.040 Uiso 0.493(8) 1 calc R U P A 2
H44B H 0.498370 0.529729 0.333405 0.040 Uiso 0.493(8) 1 calc R U P A 2
C45 C 0.4804(10) 0.6207(7) 0.3882(7) 0.039(3) Uani 0.493(8) 1 d D U P A 2
H45A H 0.444845 0.623163 0.356166 0.047 Uiso 0.493(8) 1 calc R U P A 2
H45B H 0.516504 0.662984 0.410344 0.047 Uiso 0.493(8) 1 calc R U P A 2
C46 C 0.4251(10) 0.6012(8) 0.4320(6) 0.042(3) Uani 0.493(8) 1 d D U P A 2
H46A H 0.390807 0.633712 0.450794 0.050 Uiso 0.493(8) 1 calc R U P A 2
H46B H 0.386694 0.560272 0.408849 0.050 Uiso 0.493(8) 1 calc R U P A 2
C47 C 0.4763(12) 0.5943(9) 0.4820(7) 0.041(3) Uani 0.493(8) 1 d D U P A 2
H47A H 0.438143 0.582595 0.509105 0.050 Uiso 0.493(8) 1 calc R U P A 2
H47B H 0.513593 0.635474 0.506326 0.050 Uiso 0.493(8) 1 calc R U P A 2
C48 C 0.5288(17) 0.5427(13) 0.4542(12) 0.036(3) Uani 0.493(8) 1 d D U P A 2
H48A H 0.491637 0.500581 0.433158 0.043 Uiso 0.493(8) 1 calc R U P A 2
H48B H 0.564647 0.540498 0.486350 0.043 Uiso 0.493(8) 1 calc R U P A 2
C49 C 0.8065(6) 0.6258(4) 0.4997(4) 0.045(2) Uani 1 1 d . . . . .
H49A H 0.818331 0.636236 0.464707 0.068 Uiso 1 1 calc R U . . .
H49B H 0.853209 0.647298 0.530936 0.068 Uiso 1 1 calc R U . . .
H49C H 0.755385 0.639911 0.515640 0.068 Uiso 1 1 calc R U . . .
C50 C 0.7764(9) 0.5182(4) 0.5431(4) 0.074(4) Uani 1 1 d . . . . .
H50A H 0.723750 0.528901 0.559142 0.110 Uiso 1 1 calc R U . . .
H50B H 0.822694 0.542639 0.574177 0.110 Uiso 1 1 calc R U . . .
H50C H 0.774338 0.472635 0.531229 0.110 Uiso 1 1 calc R U . . .
C51 C 0.8846(6) 0.5084(5) 0.4377(6) 0.074(3) Uani 1 1 d . . . . .
H51A H 0.880022 0.463538 0.430965 0.111 Uiso 1 1 calc R U . . .
H51B H 0.936037 0.533490 0.463158 0.111 Uiso 1 1 calc R U . . .
H51C H 0.885730 0.512445 0.398931 0.111 Uiso 1 1 calc R U . . .
C52 C 0.4279(4) 0.3716(3) 0.3145(3) 0.0243(14) Uani 1 1 d . . . . .
H52 H 0.415277 0.414139 0.339923 0.029 Uiso 1 1 calc R U . . .
C53 C 0.4380(5) 0.3373(4) 0.3562(4) 0.0386(19) Uani 1 1 d . . . . .
H53A H 0.482941 0.363553 0.388600 0.046 Uiso 1 1 calc R U . . .
H53B H 0.454548 0.296233 0.332801 0.046 Uiso 1 1 calc R U . . .
C54 C 0.3560(5) 0.3252(5) 0.3844(4) 0.050(2) Uani 1 1 d . . . . .
H54A H 0.362925 0.300704 0.409023 0.060 Uiso 1 1 calc R U . . .
H54B H 0.342451 0.366348 0.411220 0.060 Uiso 1 1 calc R U . . .
C55 C 0.2856(6) 0.2886(5) 0.3357(5) 0.067(3) Uani 1 1 d . . . . .
H55A H 0.233455 0.281799 0.354596 0.080 Uiso 1 1 calc R U . . .
H55B H 0.297833 0.246358 0.310774 0.080 Uiso 1 1 calc R U . . .
C56 C 0.2725(5) 0.3228(5) 0.2951(4) 0.049(2) Uani 1 1 d . . . . .
H56A H 0.255685 0.363683 0.318908 0.059 Uiso 1 1 calc R U . . .
H56B H 0.227556 0.296410 0.262786 0.059 Uiso 1 1 calc R U . . .
C57 C 0.3539(5) 0.3352(4) 0.2673(4) 0.0387(19) Uani 1 1 d . . . . .
H57A H 0.366497 0.294007 0.239854 0.046 Uiso 1 1 calc R U . . .
H57B H 0.346269 0.359882 0.242956 0.046 Uiso 1 1 calc R U . . .
C58 C 0.8980(5) 0.4068(3) 0.1699(3) 0.0312(16) Uani 1 1 d . . . . .
H58 H 0.881120 0.437984 0.155143 0.037 Uiso 1 1 calc R U . . .
C59 C 0.9311(6) 0.3600(4) 0.1164(4) 0.049(2) Uani 1 1 d . . . . .
H59A H 0.886013 0.338588 0.083145 0.059 Uiso 1 1 calc R U . . .
H59B H 0.947935 0.326991 0.127779 0.059 Uiso 1 1 calc R U . . .
C60 C 1.0074(7) 0.3927(5) 0.0938(5) 0.069(3) Uani 1 1 d . . . . .
H60A H 0.988988 0.420940 0.076486 0.083 Uiso 1 1 calc R U . . .
H60B H 1.030901 0.359916 0.061698 0.083 Uiso 1 1 calc R U . . .
C61 C 1.0762(6) 0.4326(5) 0.1471(6) 0.076(4) Uani 1 1 d . . . . .
H61A H 1.099164 0.403507 0.161059 0.092 Uiso 1 1 calc R U . . .
H61B H 1.122285 0.455307 0.132648 0.092 Uiso 1 1 calc R U . . .
C62 C 1.0418(6) 0.4806(5) 0.1996(6) 0.076(4) Uani 1 1 d . . . . .
H62A H 1.023386 0.512179 0.186896 0.091 Uiso 1 1 calc R U . . .
H62B H 1.086231 0.503561 0.233173 0.091 Uiso 1 1 calc R U . . .
C63 C 0.9677(6) 0.4468(4) 0.2214(5) 0.053(2) Uani 1 1 d . . . . .
H63A H 0.944336 0.478929 0.254252 0.064 Uiso 1 1 calc R U . . .
H63B H 0.987680 0.418519 0.238010 0.064 Uiso 1 1 calc R U . . .
C64 C 0.7159(5) 0.3419(3) 0.3460(3) 0.0263(15) Uani 1 1 d . . . . .
H64A H 0.669950 0.332566 0.314897 0.032 Uiso 1 1 calc R U . . .
H64B H 0.753887 0.382115 0.351037 0.032 Uiso 1 1 calc R U . . .
C65 C 0.6821(5) 0.3459(4) 0.4057(3) 0.0346(17) Uani 1 1 d . . . . .
H65A H 0.675396 0.389708 0.430945 0.042 Uiso 1 1 calc R U . . .
H65B H 0.627658 0.316453 0.398896 0.042 Uiso 1 1 calc R U . . .
C66 C 0.7490(5) 0.3261(4) 0.4352(3) 0.0381(19) Uani 1 1 d . . . . .
H66A H 0.723265 0.293931 0.450409 0.046 Uiso 1 1 calc R U . . .
H66B H 0.781313 0.363347 0.469311 0.046 Uiso 1 1 calc R U . . .
C67 C 0.8056(5) 0.2979(3) 0.3852(3) 0.0295(16) Uani 1 1 d . . . . .
H67A H 0.860112 0.327281 0.392221 0.035 Uiso 1 1 calc R U . . .
H67B H 0.815346 0.256558 0.383607 0.035 Uiso 1 1 calc R U . . .
C68 C 0.9701(5) 0.3159(4) 0.2813(4) 0.0398(19) Uani 1 1 d . . . . .
H68A H 0.940948 0.352203 0.296984 0.048 Uiso 1 1 calc R U . . .
H68B H 0.994448 0.314640 0.243688 0.048 Uiso 1 1 calc R U . . .
C69 C 1.0379(6) 0.3200(5) 0.3291(6) 0.065(3) Uani 1 1 d . . . . .
H69A H 1.091351 0.346523 0.327183 0.078 Uiso 1 1 calc R U . . .
H69B H 1.019843 0.338399 0.370334 0.078 Uiso 1 1 calc R U . . .
C70 C 1.0462(5) 0.2555(4) 0.3134(4) 0.043(2) Uani 1 1 d . . . . .
H70A H 1.068167 0.249733 0.348833 0.051 Uiso 1 1 calc R U . . .
H70B H 1.083962 0.242468 0.280962 0.051 Uiso 1 1 calc R U . . .
C71 C 0.9579(4) 0.2177(3) 0.2920(3) 0.0278(15) Uani 1 1 d . . . . .
H71A H 0.958547 0.176192 0.258496 0.033 Uiso 1 1 calc R U . . .
H71B H 0.930617 0.209701 0.325301 0.033 Uiso 1 1 calc R U . . .
C72 C 0.6328(4) 0.1531(3) 0.3386(3) 0.0214(13) Uani 1 1 d . . . . .
H72 H 0.652163 0.200320 0.354370 0.026 Uiso 1 1 calc R U . . .
C73 C 0.5585(4) 0.1377(3) 0.2921(3) 0.0271(15) Uani 1 1 d . . . . .
H73A H 0.577471 0.152203 0.260167 0.032 Uiso 1 1 calc R U . . .
H73B H 0.538544 0.091052 0.273032 0.032 Uiso 1 1 calc R U . . .
C74 C 0.4859(5) 0.1694(4) 0.3204(4) 0.042(2) Uani 1 1 d . . . . .
H74A H 0.502878 0.216060 0.333274 0.051 Uiso 1 1 calc R U . . .
H74B H 0.437733 0.154251 0.289612 0.051 Uiso 1 1 calc R U . . .
C75 C 0.4592(5) 0.1549(4) 0.3746(4) 0.041(2) Uani 1 1 d . . . . .
H75A H 0.435586 0.108929 0.361005 0.049 Uiso 1 1 calc R U . . .
H75B H 0.415241 0.178741 0.393187 0.049 Uiso 1 1 calc R U . . .
C76 C 0.5333(5) 0.1735(4) 0.4214(4) 0.040(2) Uani 1 1 d . . . . .
H76A H 0.514872 0.162307 0.455435 0.048 Uiso 1 1 calc R U . . .
H76B H 0.553914 0.220102 0.437513 0.048 Uiso 1 1 calc R U . . .
C77 C 0.6045(4) 0.1395(3) 0.3941(3) 0.0285(15) Uani 1 1 d . . . . .
H77A H 0.585569 0.093083 0.381681 0.034 Uiso 1 1 calc R U . . .
H77B H 0.652403 0.154049 0.424968 0.034 Uiso 1 1 calc R U . . .
C78 C 0.9037(4) 0.1909(3) 0.4724(3) 0.0224(14) Uani 1 1 d . . . . .
H78 H 0.938909 0.175472 0.495685 0.027 Uiso 1 1 calc R U . . .
C79 C 0.8314(5) 0.2111(3) 0.5100(3) 0.0315(16) Uani 1 1 d . . . . .
H79A H 0.799093 0.174017 0.515818 0.038 Uiso 1 1 calc R U . . .
H79B H 0.793735 0.225308 0.487812 0.038 Uiso 1 1 calc R U . . .
C80 C 0.8618(6) 0.2653(4) 0.5721(4) 0.047(2) Uani 1 1 d . . . . .
H80A H 0.813066 0.278553 0.593982 0.056 Uiso 1 1 calc R U . . .
H80B H 0.894599 0.249814 0.596115 0.056 Uiso 1 1 calc R U . . .
C81 C 0.9152(5) 0.3218(4) 0.5653(4) 0.044(2) Uani 1 1 d . . . . .
H81A H 0.936883 0.354704 0.605784 0.053 Uiso 1 1 calc R U . . .
H81B H 0.880464 0.340278 0.545523 0.053 Uiso 1 1 calc R U . . .
C82 C 0.9885(5) 0.3033(4) 0.5281(4) 0.0383(18) Uani 1 1 d . . . . .
H82A H 1.019217 0.340750 0.522034 0.046 Uiso 1 1 calc R U . . .
H82B H 1.027433 0.290230 0.550511 0.046 Uiso 1 1 calc R U . . .
C83 C 0.9592(5) 0.2490(3) 0.4668(3) 0.0322(17) Uani 1 1 d . . . . .
H83A H 1.008514 0.235721 0.445704 0.039 Uiso 1 1 calc R U . . .
H83B H 0.927427 0.264300 0.442136 0.039 Uiso 1 1 calc R U . . .
C84 C 0.7226(4) -0.0221(3) 0.4582(3) 0.0243(14) Uani 1 1 d . . . . .
H84 H 0.769958 -0.017174 0.487279 0.029 Uiso 1 1 calc R U . . .
C85 C 0.6698(5) 0.0281(3) 0.4915(3) 0.0302(16) Uani 1 1 d . . . . .
H85A H 0.705516 0.071080 0.506116 0.036 Uiso 1 1 calc R U . . .
H85B H 0.624443 0.026080 0.462950 0.036 Uiso 1 1 calc R U . . .
C86 C 0.6323(5) 0.0174(4) 0.5445(3) 0.0389(19) Uani 1 1 d . . . . .
H86A H 0.597237 0.049288 0.563456 0.047 Uiso 1 1 calc R U . . .
H86B H 0.677634 0.023499 0.574890 0.047 Uiso 1 1 calc R U . . .
C87 C 0.5792(5) -0.0493(4) 0.5250(4) 0.045(2) Uani 1 1 d . . . . .
H87A H 0.557223 -0.055210 0.560785 0.055 Uiso 1 1 calc R U . . .
H87B H 0.531033 -0.054334 0.497109 0.055 Uiso 1 1 calc R U . . .
C88 C 0.6304(5) -0.0997(4) 0.4937(4) 0.041(2) Uani 1 1 d . . . . .
H88A H 0.593968 -0.142467 0.479454 0.049 Uiso 1 1 calc R U . . .
H88B H 0.674957 -0.097609 0.522910 0.049 Uiso 1 1 calc R U . . .
C89 C 0.6701(5) -0.0899(3) 0.4394(3) 0.0330(17) Uani 1 1 d . . . . .
H89A H 0.706133 -0.121351 0.421868 0.040 Uiso 1 1 calc R U . . .
H89B H 0.625380 -0.097345 0.408027 0.040 Uiso 1 1 calc R U . . .
C90 C 0.9672(4) -0.1178(3) 0.3257(3) 0.0254(14) Uani 1 1 d . . . . .
H90 H 0.938290 -0.158200 0.328159 0.030 Uiso 1 1 calc R U . . .
C91 C 1.0112(6) -0.0725(4) 0.3893(4) 0.043(2) Uani 1 1 d . . . . .
H91A H 1.035245 -0.030590 0.388878 0.051 Uiso 1 1 calc R U . . .
H91B H 0.969473 -0.066132 0.419339 0.051 Uiso 1 1 calc R U . . .
C92 C 1.0810(6) -0.0995(4) 0.4080(4) 0.056(3) Uani 1 1 d . . . . .
H92A H 1.108940 -0.068706 0.447741 0.067 Uiso 1 1 calc R U . . .
H92B H 1.056364 -0.139457 0.412223 0.067 Uiso 1 1 calc R U . . .
C93 C 1.1444(6) -0.1126(5) 0.3626(5) 0.056(3) Uani 1 1 d . . . . .
H93A H 1.187784 -0.130698 0.375443 0.067 Uiso 1 1 calc R U . . .
H93B H 1.171901 -0.072258 0.360233 0.067 Uiso 1 1 calc R U . . .
C94 C 1.1019(5) -0.1600(4) 0.2996(4) 0.045(2) Uani 1 1 d . . . . .
H94A H 1.143981 -0.167037 0.269732 0.054 Uiso 1 1 calc R U . . .
H94B H 1.078234 -0.201430 0.301236 0.054 Uiso 1 1 calc R U . . .
C95 C 1.0316(5) -0.1340(4) 0.2794(3) 0.0321(16) Uani 1 1 d . . . . .
H95A H 1.056456 -0.095333 0.273053 0.039 Uiso 1 1 calc R U . . .
H95B H 1.003163 -0.166208 0.240405 0.039 Uiso 1 1 calc R U . . .
C96 C 0.6635(4) -0.1920(3) 0.2584(3) 0.0235(14) Uani 1 1 d . . . . .
H96 H 0.649124 -0.158771 0.296097 0.028 Uiso 1 1 calc R U . . .
C97 C 0.7080(5) -0.2347(3) 0.2782(3) 0.0317(16) Uani 1 1 d . . . . .
H97A H 0.725813 -0.266920 0.242153 0.038 Uiso 1 1 calc R U . . .
H97B H 0.758706 -0.208344 0.305010 0.038 Uiso 1 1 calc R U . . .
C98 C 0.6528(5) -0.2685(4) 0.3111(3) 0.0375(19) Uani 1 1 d . . . . .
H98A H 0.639896 -0.236608 0.349600 0.045 Uiso 1 1 calc R U . . .
H98B H 0.683085 -0.297157 0.320701 0.045 Uiso 1 1 calc R U . . .
C99 C 0.5704(5) -0.3076(4) 0.2719(4) 0.0400(19) Uani 1 1 d . . . . .
H99A H 0.582961 -0.341910 0.235054 0.048 Uiso 1 1 calc R U . . .
H99B H 0.534344 -0.327604 0.294729 0.048 Uiso 1 1 calc R U . . .
C100 C 0.5251(5) -0.2654(3) 0.2546(3) 0.0351(18) Uani 1 1 d . . . . .
H10A H 0.508122 -0.233550 0.291307 0.042 Uiso 1 1 calc R U . . .
H10B H 0.473965 -0.291427 0.228126 0.042 Uiso 1 1 calc R U . . .
C101 C 0.5802(4) -0.2311(3) 0.2216(3) 0.0269(15) Uani 1 1 d . . . . .
H10C H 0.549314 -0.202383 0.212623 0.032 Uiso 1 1 calc R U . . .
H10D H 0.591925 -0.262960 0.182787 0.032 Uiso 1 1 calc R U . . .
C102 C 0.8519(5) -0.2549(4) 0.0975(4) 0.046(2) Uani 1 1 d . . . . .
H10E H 0.887500 -0.213168 0.106637 0.069 Uiso 1 1 calc R U . . .
H10F H 0.867332 -0.286237 0.060306 0.069 Uiso 1 1 calc R U . . .
H10G H 0.859505 -0.267940 0.130802 0.069 Uiso 1 1 calc R U . . .
C103 C 0.6722(6) -0.3270(4) 0.0780(4) 0.047(2) Uani 1 1 d . . . . .
H10H H 0.683013 -0.336943 0.112921 0.070 Uiso 1 1 calc R U . . .
H10I H 0.683300 -0.361270 0.041217 0.070 Uiso 1 1 calc R U . . .
H10J H 0.613749 -0.323114 0.075026 0.070 Uiso 1 1 calc R U . . .
C104 C 0.7216(6) -0.2335(4) 0.0192(3) 0.050(2) Uani 1 1 d . . . . .
H10K H 0.663424 -0.229021 0.016088 0.075 Uiso 1 1 calc R U . . .
H10L H 0.731986 -0.268731 -0.017050 0.075 Uiso 1 1 calc R U . . .
H10M H 0.758773 -0.193943 0.022797 0.075 Uiso 1 1 calc R U . . .
C105 C 0.5438(4) -0.0385(3) 0.2714(3) 0.0217(13) Uani 1 1 d . . . . .
H105 H 0.528805 0.004589 0.287813 0.026 Uiso 1 1 calc R U . . .
C106 C 0.5081(5) -0.0704(4) 0.2043(3) 0.0317(16) Uani 1 1 d . . . . .
H10N H 0.533300 -0.044027 0.182822 0.038 Uiso 1 1 calc R U . . .
H10O H 0.523635 -0.112618 0.185234 0.038 Uiso 1 1 calc R U . . .
C107 C 0.4135(5) -0.0784(4) 0.1979(3) 0.0382(18) Uani 1 1 d . . . . .
H10P H 0.398406 -0.035977 0.211639 0.046 Uiso 1 1 calc R U . . .
H10Q H 0.392781 -0.102145 0.154790 0.046 Uiso 1 1 calc R U . . .
C108 C 0.3711(5) -0.1139(4) 0.2343(3) 0.0385(19) Uani 1 1 d . . . . .
H10R H 0.310173 -0.115838 0.230782 0.046 Uiso 1 1 calc R U . . .
H10S H 0.380761 -0.158077 0.217492 0.046 Uiso 1 1 calc R U . . .
C109 C 0.4041(5) -0.0816(4) 0.3002(3) 0.0387(19) Uani 1 1 d . . . . .
H10T H 0.377836 -0.107217 0.322077 0.046 Uiso 1 1 calc R U . . .
H10U H 0.389020 -0.039191 0.318200 0.046 Uiso 1 1 calc R U . . .
C110 C 0.4993(4) -0.0741(4) 0.3076(3) 0.0277(15) Uani 1 1 d . . . . .
H11A H 0.519314 -0.050623 0.350791 0.033 Uiso 1 1 calc R U . . .
H11B H 0.513820 -0.116768 0.293944 0.033 Uiso 1 1 calc R U . . .
C111 C 1.0666(4) 0.0674(3) 0.2776(3) 0.0232(14) Uani 1 1 d . . . . .
H111 H 1.078222 0.110059 0.275463 0.028 Uiso 1 1 calc R U . . .
C112 C 1.1238(5) 0.0719(4) 0.3297(3) 0.0390(19) Uani 1 1 d . . . . .
H11C H 1.112538 0.030742 0.333944 0.047 Uiso 1 1 calc R U . . .
H11D H 1.110873 0.104853 0.367423 0.047 Uiso 1 1 calc R U . . .
C113 C 1.2171(5) 0.0886(4) 0.3211(4) 0.0403(19) Uani 1 1 d . . . . .
H11E H 1.230229 0.131870 0.321308 0.048 Uiso 1 1 calc R U . . .
H11F H 1.251554 0.088485 0.355008 0.048 Uiso 1 1 calc R U . . .
C114 C 1.2382(5) 0.0407(5) 0.2618(4) 0.045(2) Uani 1 1 d . . . . .
H11G H 1.297527 0.053382 0.255946 0.054 Uiso 1 1 calc R U . . .
H11H H 1.230537 -0.001770 0.263329 0.054 Uiso 1 1 calc R U . . .
C115 C 1.1833(5) 0.0367(4) 0.2088(4) 0.0384(19) Uani 1 1 d . . . . .
H11I H 1.196226 0.003699 0.171146 0.046 Uiso 1 1 calc R U . . .
H11J H 1.194787 0.077993 0.204743 0.046 Uiso 1 1 calc R U . . .
C116 C 1.0895(4) 0.0200(4) 0.2183(3) 0.0288(15) Uani 1 1 d . . . . .
H11K H 1.054727 0.019648 0.184398 0.035 Uiso 1 1 calc R U . . .
H11L H 1.077100 -0.023226 0.218238 0.035 Uiso 1 1 calc R U . . .
C117 C 0.8978(6) -0.0243(4) 0.0520(3) 0.042(2) Uani 1 1 d . . . . .
H11M H 0.919737 0.019281 0.054917 0.050 Uiso 1 1 calc R U . . .
H11N H 0.855525 -0.046419 0.016959 0.050 Uiso 1 1 calc R U . . .
C118 C 0.9680(6) -0.0608(5) 0.0462(5) 0.056(3) Uani 1 1 d . . . . .
H11O H 0.980323 -0.080902 0.003658 0.067 Uiso 1 1 calc R U . . .
H11P H 1.019471 -0.032667 0.070816 0.067 Uiso 1 1 calc R U . . .
C119 C 0.9339(6) -0.1086(4) 0.0691(4) 0.047(2) Uani 1 1 d . . . . .
H11Q H 0.979277 -0.123054 0.084343 0.056 Uiso 1 1 calc R U . . .
H11R H 0.898103 -0.145850 0.037007 0.056 Uiso 1 1 calc R U . . .
C120 C 0.8831(5) -0.0757(3) 0.1196(3) 0.0282(15) Uani 1 1 d . . . . .
H12A H 0.831914 -0.105424 0.119960 0.034 Uiso 1 1 calc R U . . .
H12B H 0.916143 -0.059634 0.159134 0.034 Uiso 1 1 calc R U . . .
C121 C 0.6131(4) 0.0322(3) 0.1209(3) 0.0239(14) Uani 1 1 d . . . . .
H12C H 0.632629 0.075970 0.123348 0.029 Uiso 1 1 calc R U . . .
H12D H 0.576792 0.033812 0.153727 0.029 Uiso 1 1 calc R U . . .
C122 C 0.5678(5) -0.0105(3) 0.0603(3) 0.0303(16) Uani 1 1 d . . . . .
H12E H 0.594275 -0.000461 0.027682 0.036 Uiso 1 1 calc R U . . .
H12F H 0.508469 -0.006821 0.059032 0.036 Uiso 1 1 calc R U . . .
C123 C 0.5763(4) -0.0765(3) 0.0549(3) 0.0292(15) Uani 1 1 d . . . . .
H12G H 0.533704 -0.093137 0.076484 0.035 Uiso 1 1 calc R U . . .
H12H H 0.570858 -0.106754 0.012071 0.035 Uiso 1 1 calc R U . . .
C124 C 0.6638(5) -0.0656(3) 0.0841(3) 0.0265(15) Uani 1 1 d . . . . .
H12I H 0.664905 -0.092356 0.107295 0.032 Uiso 1 1 calc R U . . .
H12J H 0.704039 -0.076113 0.053145 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Yb1 Yb2 119.03(3) . . ?
O1 Yb1 Yb2 108.21(11) . . ?
O1 Yb1 Si1 14.03(11) . . ?
O1 Yb1 O13 86.38(16) . . ?
O1 Yb1 O14 162.49(16) . . ?
O1 Yb1 O15 97.10(15) . . ?
O1 Yb1 N1 103.46(17) . . ?
O12 Yb1 Yb2 145.83(13) . . ?
O12 Yb1 Si1 79.03(13) . . ?
O12 Yb1 O1 92.83(17) . . ?
O12 Yb1 O13 88.74(17) . . ?
O12 Yb1 O14 84.81(16) . . ?
O12 Yb1 O15 167.29(17) . . ?
O12 Yb1 N1 106.34(18) . . ?
O13 Yb1 Yb2 118.44(11) . . ?
O13 Yb1 Si1 88.65(12) . . ?
O13 Yb1 O14 76.24(17) . . ?
O14 Yb1 Yb2 82.45(11) . . ?
O14 Yb1 Si1 158.11(12) . . ?
O15 Yb1 Yb2 36.09(11) . . ?
O15 Yb1 Si1 111.12(11) . . ?
O15 Yb1 O13 84.01(15) . . ?
O15 Yb1 O14 83.34(15) . . ?
O15 Yb1 N1 79.06(16) . . ?
N1 Yb1 Yb2 43.55(13) . . ?
N1 Yb1 Si1 104.79(13) . . ?
N1 Yb1 O13 161.29(17) . . ?
N1 Yb1 O14 93.83(17) . . ?
Si9 Yb2 Yb1 65.14(3) . . ?
O15 Yb2 Yb1 36.95(10) . . ?
O15 Yb2 Si9 28.29(11) . . ?
O15 Yb2 O17 58.06(13) . . ?
O15 Yb2 O27 175.34(15) . . ?
O15 Yb2 O28 102.22(16) . . ?
O15 Yb2 N1 75.05(15) . . ?
O17 Yb2 Yb1 93.15(8) . . ?
O17 Yb2 Si9 31.17(9) . . ?
O26 Yb2 Yb1 115.06(12) . . ?
O26 Yb2 Si9 79.24(12) . . ?
O26 Yb2 O15 93.96(16) . . ?
O26 Yb2 O17 77.54(15) . . ?
O26 Yb2 O27 81.58(16) . . ?
O26 Yb2 O28 133.64(17) . . ?
O26 Yb2 N1 135.42(17) . . ?
O26 Yb2 N2 107.09(19) . . ?
O27 Yb2 Yb1 146.76(10) . . ?
O27 Yb2 Si9 148.09(11) . . ?
O27 Yb2 O17 119.25(13) . . ?
O27 Yb2 N1 109.08(15) . . ?
O28 Yb2 Yb1 103.22(11) . . ?
O28 Yb2 Si9 95.11(11) . . ?
O28 Yb2 O17 75.14(14) . . ?
O28 Yb2 O27 80.10(16) . . ?
O28 Yb2 N1 90.87(16) . . ?
N1 Yb2 Yb1 38.65(11) . . ?
N1 Yb2 Si9 102.48(11) . . ?
N1 Yb2 O17 125.61(14) . . ?
N2 Yb2 Yb1 59.00(14) . . ?
N2 Yb2 Si9 120.71(14) . . ?
N2 Yb2 O15 93.39(17) . . ?
N2 Yb2 O17 151.45(16) . . ?
N2 Yb2 O27 89.24(17) . . ?
N2 Yb2 O28 114.82(18) . . ?
N2 Yb2 N1 33.81(18) . . ?
O1 Si1 Yb1 18.92(15) . . ?
O1 Si1 O2 111.7(2) . . ?
O1 Si1 O3 110.7(2) . . ?
O1 Si1 C13 115.0(3) . . ?
O2 Si1 Yb1 97.01(17) . . ?
O2 Si1 O3 106.9(2) . . ?
O2 Si1 C13 105.9(3) . . ?
O3 Si1 Yb1 105.76(18) . . ?
O3 Si1 C13 106.2(3) . . ?
C13 Si1 Yb1 132.7(2) . . ?
O2 Si2 O4 110.8(2) . . ?
O2 Si2 O5 108.5(2) . . ?
O2 Si2 C19 111.3(3) . . ?
O4 Si2 O5 109.9(3) . . ?
O4 Si2 C19 110.1(3) . . ?
O5 Si2 C19 106.2(3) . . ?
O5 Si3 O6 109.3(2) . . ?
O5 Si3 O7 108.4(3) . . ?
O5 Si3 C25 110.5(3) . . ?
O6 Si3 O7 108.9(3) . . ?
O6 Si3 C25 108.6(3) . . ?
O7 Si3 C25 111.0(3) . . ?
O7 Si4 O8 110.0(3) . . ?
O7 Si4 O9 109.1(3) . . ?
O7 Si4 C31 107.6(3) . . ?
O8 Si4 O9 106.8(2) . . ?
O8 Si4 C31 113.9(3) . . ?
O9 Si4 C31 109.4(3) . . ?
O9 Si5 O10 108.2(3) . . ?
O9 Si5 O11 110.1(3) . . ?
O9 Si5 C37 108.4(7) . . ?
O9 Si5 C43 112.0(7) . . ?
O10 Si5 O11 108.3(3) . . ?
O10 Si5 C37 114.0(7) . . ?
O10 Si5 C43 105.1(6) . . ?
O11 Si5 C37 107.9(7) . . ?
O11 Si5 C43 112.8(8) . . ?
O10 Si6 C49 109.6(4) . . ?
O10 Si6 C50 106.4(4) . . ?
O10 Si6 C51 109.5(4) . . ?
C49 Si6 C51 110.5(4) . . ?
C50 Si6 C49 109.9(4) . . ?
C50 Si6 C51 111.0(6) . . ?
O3 Si7 O11 107.5(2) . . ?
O3 Si7 C52 111.6(3) . . ?
O6 Si7 O3 109.5(2) . . ?
O6 Si7 O11 108.9(3) . . ?
O6 Si7 C52 110.1(3) . . ?
O11 Si7 C52 109.1(3) . . ?
O4 Si8 O8 105.3(2) . . ?
O4 Si8 C58 103.9(3) . . ?
O8 Si8 C58 106.9(3) . . ?
O12 Si8 O4 112.1(3) . . ?
O12 Si8 O8 110.8(2) . . ?
O12 Si8 C58 117.0(3) . . ?
O15 Si9 Yb2 41.92(16) . . ?
O15 Si9 O16 111.5(2) . . ?
O15 Si9 O17 103.6(2) . . ?
O15 Si9 C72 113.3(3) . . ?
O16 Si9 Yb2 109.63(17) . . ?
O16 Si9 O17 109.6(2) . . ?
O16 Si9 C72 106.4(3) . . ?
O17 Si9 Yb2 64.76(15) . . ?
O17 Si9 C72 112.3(3) . . ?
C72 Si9 Yb2 142.4(2) . . ?
O16 Si10 C78 110.7(3) . . ?
O18 Si10 O16 109.5(2) . . ?
O18 Si10 O19 110.1(2) . . ?
O18 Si10 C78 111.1(3) . . ?
O19 Si10 O16 109.3(2) . . ?
O19 Si10 C78 106.0(3) . . ?
O19 Si11 O20 108.6(2) . . ?
O19 Si11 O21 109.8(3) . . ?
O19 Si11 C84 109.4(3) . . ?
O20 Si11 O21 109.1(2) . . ?
O20 Si11 C84 108.3(3) . . ?
O21 Si11 C84 111.5(3) . . ?
O21 Si12 O23 106.9(3) . . ?
O21 Si12 C90 108.4(3) . . ?
O22 Si12 O21 111.1(2) . . ?
O22 Si12 O23 109.2(2) . . ?
O22 Si12 C90 108.7(3) . . ?
O23 Si12 C90 112.5(3) . . ?
O23 Si13 O24 108.8(2) . . ?
O23 Si13 C96 111.5(3) . . ?
O24 Si13 C96 110.0(3) . . ?
O25 Si13 O23 109.4(2) . . ?
O25 Si13 O24 106.1(2) . . ?
O25 Si13 C96 110.8(3) . . ?
O25 Si14 C102 109.5(3) . . ?
O25 Si14 C103 110.1(3) . . ?
O25 Si14 C104 107.3(3) . . ?
C102 Si14 C103 110.1(4) . . ?
C102 Si14 C104 111.3(4) . . ?
C104 Si14 C103 108.4(4) . . ?
O17 Si15 O24 106.5(2) . . ?
O17 Si15 C105 111.1(3) . . ?
O20 Si15 O17 108.8(2) . . ?
O20 Si15 O24 110.3(2) . . ?
O20 Si15 C105 108.2(3) . . ?
O24 Si15 C105 111.9(3) . . ?
O18 Si16 C111 106.7(3) . . ?
O22 Si16 O18 106.7(2) . . ?
O22 Si16 C111 107.6(3) . . ?
O26 Si16 O18 111.6(2) . . ?
O26 Si16 O22 110.5(2) . . ?
O26 Si16 C111 113.5(3) . . ?
Si1 O1 Yb1 147.0(3) . . ?
Si2 O2 Si1 144.5(3) . . ?
Si7 O3 Si1 162.1(3) . . ?
Si2 O4 Si8 147.3(3) . . ?
Si3 O5 Si2 144.6(3) . . ?
Si7 O6 Si3 141.6(3) . . ?
Si4 O7 Si3 147.1(3) . . ?
Si4 O8 Si8 140.8(3) . . ?
Si5 O9 Si4 138.9(3) . . ?
Si5 O10 Si6 144.1(3) . . ?
Si7 O11 Si5 145.6(3) . . ?
Si8 O12 Yb1 161.9(3) . . ?
C64 O13 Yb1 119.0(4) . . ?
C67 O13 Yb1 133.0(4) . . ?
C67 O13 C64 106.1(5) . . ?
C68 O14 Yb1 122.4(4) . . ?
C71 O14 Yb1 128.8(4) . . ?
C71 O14 C68 108.8(5) . . ?
Yb2 O15 Yb1 106.96(16) . . ?
Si9 O15 Yb1 142.7(3) . . ?
Si9 O15 Yb2 109.8(2) . . ?
Si10 O16 Si9 152.9(3) . . ?
Si9 O17 Yb2 84.07(17) . . ?
Si15 O17 Yb2 133.5(2) . . ?
Si15 O17 Si9 140.7(3) . . ?
Si10 O18 Si16 137.3(3) . . ?
Si11 O19 Si10 146.7(3) . . ?
Si15 O20 Si11 148.4(3) . . ?
Si12 O21 Si11 143.5(3) . . ?
Si12 O22 Si16 161.8(3) . . ?
Si13 O23 Si12 138.5(3) . . ?
Si13 O24 Si15 141.4(3) . . ?
Si13 O25 Si14 150.6(3) . . ?
Si16 O26 Yb2 173.3(3) . . ?
C117 O27 Yb2 126.7(4) . . ?
C120 O27 Yb2 124.1(4) . . ?
C120 O27 C117 107.6(5) . . ?
C121 O28 Yb2 119.9(4) . . ?
C124 O28 Yb2 130.9(4) . . ?
C124 O28 C121 109.0(5) . . ?
Yb1 N1 Yb2 97.80(17) . . ?
N2 N1 Yb1 113.2(4) . . ?
N2 N1 Yb2 56.5(3) . . ?
C1 N1 Yb1 130.5(4) . . ?
C1 N1 Yb2 118.9(4) . . ?
C1 N1 N2 114.6(5) . . ?
N1 N2 Yb2 89.7(3) . . ?
C7 N2 Yb2 149.1(4) . . ?
C7 N2 N1 120.5(5) . . ?
N1 C1 C6 118.1(6) . . ?
C2 C1 N1 124.8(6) . . ?
C2 C1 C6 117.1(6) . . ?
C1 C2 C3 121.4(7) . . ?
C2 C3 C4 120.5(7) . . ?
C5 C4 C3 119.0(7) . . ?
C4 C5 C6 120.1(7) . . ?
C5 C6 C1 121.7(7) . . ?
N2 C7 C8 117.8(6) . . ?
N2 C7 C12 124.0(6) . . ?
C12 C7 C8 118.2(6) . . ?
C9 C8 C7 121.0(7) . . ?
C8 C9 C10 121.2(7) . . ?
C11 C10 C9 117.9(7) . . ?
C12 C11 C10 120.6(7) . . ?
C11 C12 C7 121.2(7) . . ?
C14 C13 Si1 112.7(4) . . ?
C14 C13 C18 108.7(5) . . ?
C18 C13 Si1 115.8(5) . . ?
C15 C14 C13 111.3(5) . . ?
C16 C15 C14 111.9(6) . . ?
C15 C16 C17 112.0(6) . . ?
C18 C17 C16 112.6(6) . . ?
C17 C18 C13 111.0(6) . . ?
C20 C19 Si2 112.6(5) . . ?
C24 C19 Si2 111.1(5) . . ?
C24 C19 C20 109.5(5) . . ?
C21 C20 C19 111.3(6) . . ?
C20 C21 C22 111.8(6) . . ?
C23 C22 C21 111.1(6) . . ?
C22 C23 C24 111.9(7) . . ?
C23 C24 C19 112.9(6) . . ?
C26 C25 Si3 111.9(5) . . ?
C30 C25 Si3 113.8(5) . . ?
C30 C25 C26 109.0(7) . . ?
C25 C26 C27 110.4(8) . . ?
C28 C27 C26 111.8(9) . . ?
C27 C28 C29 113.0(8) . . ?
C28 C29 C30 110.9(7) . . ?
C25 C30 C29 112.7(7) . . ?
C32 C31 Si4 112.4(6) . . ?
C36 C31 Si4 114.6(5) . . ?
C36 C31 C32 108.4(6) . . ?
C33 C32 C31 111.0(7) . . ?
C34 C33 C32 109.7(8) . . ?
C33 C34 C35 113.3(8) . . ?
C34 C35 C36 109.7(8) . . ?
C31 C36 C35 111.0(7) . . ?
C38 C37 Si5 120.7(12) . . ?
C42 C37 Si5 110.7(11) . . ?
C42 C37 C38 110.4(14) . . ?
C39 C38 C37 110.1(12) . . ?
C38 C39 C40 116.2(12) . . ?
C39 C40 C41 109.0(12) . . ?
C40 C41 C42 109.2(17) . . ?
C41 C42 C37 114.1(15) . . ?
C44 C43 Si5 110.2(10) . . ?
C44 C43 C48 114.7(16) . . ?
C48 C43 Si5 112.7(11) . . ?
C45 C44 C43 111.2(11) . . ?
C44 C45 C46 108.6(11) . . ?
C47 C46 C45 112.8(13) . . ?
C46 C47 C48 110.3(16) . . ?
C47 C48 C43 108.3(16) . . ?
C53 C52 Si7 109.6(5) . . ?
C57 C52 Si7 113.8(5) . . ?
C57 C52 C53 110.7(6) . . ?
C52 C53 C54 111.0(7) . . ?
C55 C54 C53 110.2(7) . . ?
C54 C55 C56 112.5(8) . . ?
C55 C56 C57 109.1(8) . . ?
C52 C57 C56 112.9(7) . . ?
C59 C58 Si8 114.0(5) . . ?
C59 C58 C63 111.8(7) . . ?
C63 C58 Si8 114.9(5) . . ?
C58 C59 C60 112.2(7) . . ?
C59 C60 C61 110.3(9) . . ?
C62 C61 C60 111.8(9) . . ?
C61 C62 C63 110.3(9) . . ?
C62 C63 C58 112.0(8) . . ?
O13 C64 C65 103.5(5) . . ?
C66 C65 C64 103.4(6) . . ?
C65 C66 C67 105.5(6) . . ?
O13 C67 C66 105.0(6) . . ?
O14 C68 C69 102.0(6) . . ?
C70 C69 C68 104.5(8) . . ?
C69 C70 C71 103.8(7) . . ?
O14 C71 C70 106.9(6) . . ?
C73 C72 Si9 114.1(4) . . ?
C73 C72 C77 111.3(5) . . ?
C77 C72 Si9 114.7(5) . . ?
C74 C73 C72 112.6(6) . . ?
C75 C74 C73 112.1(6) . . ?
C74 C75 C76 110.9(6) . . ?
C75 C76 C77 111.4(6) . . ?
C76 C77 C72 111.3(6) . . ?
C79 C78 Si10 111.1(5) . . ?
C79 C78 C83 110.3(6) . . ?
C83 C78 Si10 115.2(4) . . ?
C78 C79 C80 112.1(6) . . ?
C81 C80 C79 110.9(7) . . ?
C80 C81 C82 111.9(6) . . ?
C83 C82 C81 111.5(7) . . ?
C82 C83 C78 112.4(6) . . ?
C85 C84 Si11 111.3(4) . . ?
C89 C84 Si11 112.4(5) . . ?
C89 C84 C85 110.2(6) . . ?
C86 C85 C84 111.8(6) . . ?
C85 C86 C87 111.6(6) . . ?
C88 C87 C86 110.8(7) . . ?
C87 C88 C89 111.1(6) . . ?
C84 C89 C88 111.8(6) . . ?
C91 C90 Si12 109.7(5) . . ?
C95 C90 Si12 112.5(5) . . ?
C95 C90 C91 110.4(6) . . ?
C92 C91 C90 111.8(7) . . ?
C93 C92 C91 111.5(8) . . ?
C92 C93 C94 110.3(8) . . ?
C95 C94 C93 110.7(7) . . ?
C90 C95 C94 112.3(6) . . ?
C97 C96 Si13 114.5(5) . . ?
C97 C96 C101 109.5(6) . . ?
C101 C96 Si13 112.3(4) . . ?
C98 C97 C96 112.7(6) . . ?
C97 C98 C99 110.7(6) . . ?
C100 C99 C98 110.4(6) . . ?
C99 C100 C101 111.3(7) . . ?
C100 C101 C96 112.9(6) . . ?
C106 C105 Si15 111.2(5) . . ?
C110 C105 Si15 116.2(4) . . ?
C110 C105 C106 110.7(6) . . ?
C107 C106 C105 111.7(6) . . ?
C108 C107 C106 112.0(6) . . ?
C109 C108 C107 111.5(7) . . ?
C108 C109 C110 111.1(6) . . ?
C105 C110 C109 112.1(6) . . ?
C112 C111 Si16 112.5(5) . . ?
C112 C111 C116 109.8(6) . . ?
C116 C111 Si16 113.5(5) . . ?
C111 C112 C113 112.8(6) . . ?
C114 C113 C112 110.4(7) . . ?
C115 C114 C113 111.2(6) . . ?
C114 C115 C116 110.4(6) . . ?
C111 C116 C115 112.1(6) . . ?
O27 C117 C118 104.5(6) . . ?
C119 C118 C117 102.6(7) . . ?
C118 C119 C120 105.2(6) . . ?
O27 C120 C119 106.0(5) . . ?
O28 C121 C122 103.6(5) . . ?
C121 C122 C123 102.9(5) . . ?
C124 C123 C122 103.4(6) . . ?
O28 C124 C123 105.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb2 3.7038(6) . ?
Yb1 Si1 3.5768(18) . ?
Yb1 O1 2.133(4) . ?
Yb1 O12 2.122(4) . ?
Yb1 O13 2.397(4) . ?
Yb1 O14 2.402(5) . ?
Yb1 O15 2.328(4) . ?
Yb1 N1 2.335(5) . ?
Yb2 Si9 3.2123(18) . ?
Yb2 O15 2.281(4) . ?
Yb2 O17 2.921(4) . ?
Yb2 O26 2.078(4) . ?
Yb2 O27 2.418(5) . ?
Yb2 O28 2.323(5) . ?
Yb2 N1 2.576(5) . ?
Yb2 N2 2.148(5) . ?
Si1 O1 1.594(4) . ?
Si1 O2 1.645(4) . ?
Si1 O3 1.646(5) . ?
Si1 C13 1.878(6) . ?
Si2 O2 1.619(4) . ?
Si2 O4 1.620(5) . ?
Si2 O5 1.631(5) . ?
Si2 C19 1.858(7) . ?
Si3 O5 1.627(5) . ?
Si3 O6 1.633(5) . ?
Si3 O7 1.637(5) . ?
Si3 C25 1.852(7) . ?
Si4 O7 1.617(5) . ?
Si4 O8 1.625(5) . ?
Si4 O9 1.645(5) . ?
Si4 C31 1.863(7) . ?
Si5 O9 1.619(5) . ?
Si5 O10 1.621(5) . ?
Si5 O11 1.630(5) . ?
Si5 C37 1.870(13) . ?
Si5 C43 1.855(13) . ?
Si6 O10 1.641(6) . ?
Si6 C49 1.860(9) . ?
Si6 C50 1.855(9) . ?
Si6 C51 1.877(11) . ?
Si7 O3 1.625(5) . ?
Si7 O6 1.618(5) . ?
Si7 O11 1.626(5) . ?
Si7 C52 1.875(7) . ?
Si8 O4 1.645(5) . ?
Si8 O8 1.672(5) . ?
Si8 O12 1.585(5) . ?
Si8 C58 1.857(7) . ?
Si9 O15 1.618(4) . ?
Si9 O16 1.642(5) . ?
Si9 O17 1.671(5) . ?
Si9 C72 1.861(7) . ?
Si10 O16 1.632(5) . ?
Si10 O18 1.623(5) . ?
Si10 O19 1.629(5) . ?
Si10 C78 1.871(7) . ?
Si11 O19 1.622(5) . ?
Si11 O20 1.631(5) . ?
Si11 O21 1.636(5) . ?
Si11 C84 1.855(6) . ?
Si12 O21 1.634(5) . ?
Si12 O22 1.614(5) . ?
Si12 O23 1.634(5) . ?
Si12 C90 1.865(7) . ?
Si13 O23 1.628(5) . ?
Si13 O24 1.643(5) . ?
Si13 O25 1.620(5) . ?
Si13 C96 1.870(7) . ?
Si14 O25 1.652(5) . ?
Si14 C102 1.837(9) . ?
Si14 C103 1.878(8) . ?
Si14 C104 1.875(8) . ?
Si15 O17 1.637(4) . ?
Si15 O20 1.625(4) . ?
Si15 O24 1.647(5) . ?
Si15 C105 1.874(7) . ?
Si16 O18 1.656(5) . ?
Si16 O22 1.640(5) . ?
Si16 O26 1.595(5) . ?
Si16 C111 1.879(7) . ?
O13 C64 1.454(8) . ?
O13 C67 1.442(8) . ?
O14 C68 1.474(8) . ?
O14 C71 1.447(8) . ?
O27 C117 1.467(8) . ?
O27 C120 1.466(8) . ?
O28 C121 1.485(7) . ?
O28 C124 1.465(7) . ?
N1 N2 1.433(7) . ?
N1 C1 1.418(8) . ?
N2 C7 1.384(8) . ?
C1 C2 1.383(9) . ?
C1 C6 1.421(10) . ?
C2 C3 1.398(10) . ?
C3 C4 1.399(13) . ?
C4 C5 1.385(11) . ?
C5 C6 1.387(9) . ?
C7 C8 1.412(9) . ?
C7 C12 1.404(9) . ?
C8 C9 1.367(10) . ?
C9 C10 1.427(11) . ?
C10 C11 1.403(12) . ?
C11 C12 1.393(10) . ?
C13 C14 1.542(9) . ?
C13 C18 1.548(9) . ?
C14 C15 1.536(9) . ?
C15 C16 1.513(11) . ?
C16 C17 1.518(11) . ?
C17 C18 1.513(10) . ?
C19 C20 1.546(10) . ?
C19 C24 1.541(9) . ?
C20 C21 1.531(10) . ?
C21 C22 1.540(10) . ?
C22 C23 1.504(11) . ?
C23 C24 1.515(10) . ?
C25 C26 1.548(12) . ?
C25 C30 1.537(10) . ?
C26 C27 1.549(12) . ?
C27 C28 1.482(15) . ?
C28 C29 1.502(13) . ?
C29 C30 1.540(10) . ?
C31 C32 1.558(11) . ?
C31 C36 1.526(11) . ?
C32 C33 1.536(12) . ?
C33 C34 1.462(13) . ?
C34 C35 1.501(12) . ?
C35 C36 1.550(12) . ?
C37 C38 1.562(14) . ?
C37 C42 1.553(13) . ?
C38 C39 1.530(12) . ?
C39 C40 1.535(13) . ?
C40 C41 1.548(13) . ?
C41 C42 1.550(13) . ?
C43 C44 1.541(13) . ?
C43 C48 1.544(13) . ?
C44 C45 1.539(12) . ?
C45 C46 1.548(13) . ?
C46 C47 1.537(13) . ?
C47 C48 1.543(13) . ?
C52 C53 1.534(9) . ?
C52 C57 1.527(10) . ?
C53 C54 1.544(10) . ?
C54 C55 1.508(14) . ?
C55 C56 1.520(14) . ?
C56 C57 1.529(10) . ?
C58 C59 1.509(11) . ?
C58 C63 1.549(12) . ?
C59 C60 1.564(12) . ?
C60 C61 1.564(16) . ?
C61 C62 1.519(15) . ?
C62 C63 1.539(12) . ?
C64 C65 1.527(9) . ?
C65 C66 1.527(10) . ?
C66 C67 1.540(10) . ?
C68 C69 1.556(12) . ?
C69 C70 1.431(13) . ?
C70 C71 1.517(10) . ?
C72 C73 1.538(9) . ?
C72 C77 1.553(8) . ?
C73 C74 1.534(10) . ?
C74 C75 1.527(11) . ?
C75 C76 1.528(11) . ?
C76 C77 1.533(10) . ?
C78 C79 1.526(9) . ?
C78 C83 1.544(9) . ?
C79 C80 1.540(10) . ?
C80 C81 1.511(12) . ?
C81 C82 1.528(12) . ?
C82 C83 1.526(10) . ?
C84 C85 1.548(10) . ?
C84 C89 1.543(10) . ?
C85 C86 1.513(9) . ?
C86 C87 1.527(11) . ?
C87 C88 1.522(12) . ?
C88 C89 1.550(10) . ?
C90 C91 1.559(10) . ?
C90 C95 1.531(10) . ?
C91 C92 1.538(11) . ?
C92 C93 1.499(14) . ?
C93 C94 1.554(13) . ?
C94 C95 1.545(10) . ?
C96 C97 1.539(9) . ?
C96 C101 1.541(9) . ?
C97 C98 1.524(10) . ?
C98 C99 1.551(11) . ?
C99 C100 1.504(11) . ?
C100 C101 1.530(9) . ?
C105 C106 1.551(9) . ?
C105 C110 1.534(9) . ?
C106 C107 1.524(11) . ?
C107 C108 1.522(11) . ?
C108 C109 1.516(10) . ?
C109 C110 1.534(10) . ?
C111 C112 1.518(9) . ?
C111 C116 1.527(9) . ?
C112 C113 1.543(10) . ?
C113 C114 1.524(12) . ?
C114 C115 1.519(11) . ?
C115 C116 1.555(10) . ?
C117 C118 1.520(12) . ?
C118 C119 1.457(12) . ?
C119 C120 1.512(10) . ?
C121 C122 1.503(10) . ?
C122 C123 1.522(10) . ?
C123 C124 1.522(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 Si1 O2 Si2 -82.7(5) . . . . ?
Yb1 Si1 O3 Si7 156.2(10) . . . . ?
Yb1 Si1 C13 C14 -148.5(4) . . . . ?
Yb1 Si1 C13 C18 -22.5(6) . . . . ?
Yb1 O13 C64 C65 151.7(4) . . . . ?
Yb1 O13 C67 C66 -162.8(5) . . . . ?
Yb1 O14 C68 C69 162.1(5) . . . . ?
Yb1 O14 C71 C70 176.2(5) . . . . ?
Yb1 N1 N2 Yb2 83.9(3) . . . . ?
Yb1 N1 N2 C7 -89.6(6) . . . . ?
Yb1 N1 C1 C2 163.0(5) . . . . ?
Yb1 N1 C1 C6 -17.5(8) . . . . ?
Yb2 Si9 O15 Yb1 170.0(6) . . . . ?
Yb2 Si9 O16 Si10 -53.9(7) . . . . ?
Yb2 Si9 O17 Si15 164.8(5) . . . . ?
Yb2 Si9 C72 C73 19.9(7) . . . . ?
Yb2 Si9 C72 C77 150.0(4) . . . . ?
Yb2 O27 C117 C118 143.3(6) . . . . ?
Yb2 O27 C120 C119 -165.7(5) . . . . ?
Yb2 O28 C121 C122 151.1(4) . . . . ?
Yb2 O28 C124 C123 -173.6(4) . . . . ?
Yb2 N1 N2 C7 -173.5(6) . . . . ?
Yb2 N1 C1 C2 -64.6(8) . . . . ?
Yb2 N1 C1 C6 114.9(5) . . . . ?
Yb2 N2 C7 C8 8.8(12) . . . . ?
Yb2 N2 C7 C12 -172.9(6) . . . . ?
Si1 C13 C14 C15 -173.0(5) . . . . ?
Si1 C13 C18 C17 174.4(5) . . . . ?
Si2 C19 C20 C21 178.5(5) . . . . ?
Si2 C19 C24 C23 -179.6(6) . . . . ?
Si3 C25 C26 C27 177.7(8) . . . . ?
Si3 C25 C30 C29 -178.9(6) . . . . ?
Si4 C31 C32 C33 -175.0(6) . . . . ?
Si4 C31 C36 C35 177.1(6) . . . . ?
Si5 C37 C38 C39 179.1(12) . . . . ?
Si5 C37 C42 C41 -169.1(17) . . . . ?
Si5 C43 C44 C45 -176.9(12) . . . . ?
Si5 C43 C48 C47 178.2(17) . . . . ?
Si7 C52 C53 C54 179.6(6) . . . . ?
Si7 C52 C57 C56 178.7(6) . . . . ?
Si8 C58 C59 C60 174.3(7) . . . . ?
Si8 C58 C63 C62 -173.3(7) . . . . ?
Si9 C72 C73 C74 -176.9(5) . . . . ?
Si9 C72 C77 C76 175.4(5) . . . . ?
Si10 C78 C79 C80 176.6(6) . . . . ?
Si10 C78 C83 C82 -179.8(5) . . . . ?
Si11 C84 C85 C86 179.9(5) . . . . ?
Si11 C84 C89 C88 -178.2(5) . . . . ?
Si12 C90 C91 C92 -177.7(6) . . . . ?
Si12 C90 C95 C94 175.9(5) . . . . ?
Si13 C96 C97 C98 179.4(5) . . . . ?
Si13 C96 C101 C100 -178.5(5) . . . . ?
Si15 C105 C106 C107 -176.4(5) . . . . ?
Si15 C105 C110 C109 178.3(5) . . . . ?
Si16 C111 C112 C113 -177.6(6) . . . . ?
Si16 C111 C116 C115 178.3(5) . . . . ?
O1 Si1 O2 Si2 -95.0(5) . . . . ?
O1 Si1 O3 Si7 175.4(10) . . . . ?
O1 Si1 C13 C14 -156.6(4) . . . . ?
O1 Si1 C13 C18 -30.5(5) . . . . ?
O2 Si1 O1 Yb1 40.7(6) . . . . ?
O2 Si1 O3 Si7 53.6(11) . . . . ?
O2 Si1 C13 C14 -32.7(5) . . . . ?
O2 Si1 C13 C18 93.4(5) . . . . ?
O2 Si2 O4 Si8 -36.5(6) . . . . ?
O2 Si2 O5 Si3 82.7(6) . . . . ?
O2 Si2 C19 C20 58.1(5) . . . . ?
O2 Si2 C19 C24 -178.7(5) . . . . ?
O3 Si1 O1 Yb1 -78.2(5) . . . . ?
O3 Si1 O2 Si2 26.1(6) . . . . ?
O3 Si1 C13 C14 80.7(5) . . . . ?
O3 Si1 C13 C18 -153.2(4) . . . . ?
O3 Si7 O6 Si3 -46.2(6) . . . . ?
O3 Si7 O11 Si5 140.3(5) . . . . ?
O3 Si7 C52 C53 57.7(6) . . . . ?
O3 Si7 C52 C57 -66.9(6) . . . . ?
O4 Si2 O2 Si1 59.5(6) . . . . ?
O4 Si2 O5 Si3 -38.5(6) . . . . ?
O4 Si2 C19 C20 -178.7(4) . . . . ?
O4 Si2 C19 C24 -55.5(5) . . . . ?
O4 Si8 O8 Si4 -48.8(6) . . . . ?
O4 Si8 O12 Yb1 -22.8(11) . . . . ?
O4 Si8 C58 C59 -64.5(6) . . . . ?
O4 Si8 C58 C63 164.6(6) . . . . ?
O5 Si2 O2 Si1 -61.2(6) . . . . ?
O5 Si2 O4 Si8 83.3(6) . . . . ?
O5 Si2 C19 C20 -59.8(5) . . . . ?
O5 Si2 C19 C24 63.4(5) . . . . ?
O5 Si3 O6 Si7 60.9(6) . . . . ?
O5 Si3 O7 Si4 -79.8(6) . . . . ?
O5 Si3 C25 C26 58.0(7) . . . . ?
O5 Si3 C25 C30 -66.1(6) . . . . ?
O6 Si3 O5 Si2 -74.4(6) . . . . ?
O6 Si3 O7 Si4 39.1(7) . . . . ?
O6 Si3 C25 C26 -61.9(7) . . . . ?
O6 Si3 C25 C30 174.0(5) . . . . ?
O6 Si7 O3 Si1 -39.4(11) . . . . ?
O6 Si7 O11 Si5 21.8(6) . . . . ?
O6 Si7 C52 C53 179.6(5) . . . . ?
O6 Si7 C52 C57 55.0(6) . . . . ?
O7 Si3 O5 Si2 44.2(6) . . . . ?
O7 Si3 O6 Si7 -57.4(6) . . . . ?
O7 Si3 C25 C26 178.4(6) . . . . ?
O7 Si3 C25 C30 54.3(6) . . . . ?
O7 Si4 O8 Si8 58.3(6) . . . . ?
O7 Si4 O9 Si5 61.0(6) . . . . ?
O7 Si4 C31 C32 17.5(6) . . . . ?
O7 Si4 C31 C36 141.9(6) . . . . ?
O8 Si4 O7 Si3 44.8(7) . . . . ?
O8 Si4 O9 Si5 -57.9(6) . . . . ?
O8 Si4 C31 C32 139.7(5) . . . . ?
O8 Si4 C31 C36 -95.9(6) . . . . ?
O8 Si8 O4 Si2 -63.5(6) . . . . ?
O8 Si8 O12 Yb1 94.5(10) . . . . ?
O8 Si8 C58 C59 -175.6(6) . . . . ?
O8 Si8 C58 C63 53.5(6) . . . . ?
O9 Si4 O7 Si3 -72.0(6) . . . . ?
O9 Si4 O8 Si8 176.6(5) . . . . ?
O9 Si4 C31 C32 -100.9(6) . . . . ?
O9 Si4 C31 C36 23.5(7) . . . . ?
O9 Si5 O10 Si6 33.4(7) . . . . ?
O9 Si5 O11 Si7 -69.9(6) . . . . ?
O9 Si5 C37 C38 -40.4(16) . . . . ?
O9 Si5 C37 C42 -171.6(14) . . . . ?
O9 Si5 C43 C44 56.2(16) . . . . ?
O9 Si5 C43 C48 -174.3(14) . . . . ?
O10 Si5 O9 Si4 121.1(5) . . . . ?
O10 Si5 O11 Si7 172.0(5) . . . . ?
O10 Si5 C37 C38 80.1(15) . . . . ?
O10 Si5 C37 C42 -51.1(16) . . . . ?
O10 Si5 C43 C44 173.5(13) . . . . ?
O10 Si5 C43 C48 -57.0(16) . . . . ?
O11 Si5 O9 Si4 2.9(6) . . . . ?
O11 Si5 O10 Si6 152.8(6) . . . . ?
O11 Si5 C37 C38 -159.7(13) . . . . ?
O11 Si5 C37 C42 69.1(15) . . . . ?
O11 Si5 C43 C44 -68.8(16) . . . . ?
O11 Si5 C43 C48 60.7(16) . . . . ?
O11 Si7 O3 Si1 -157.5(10) . . . . ?
O11 Si7 O6 Si3 71.0(6) . . . . ?
O11 Si7 C52 C53 -61.0(6) . . . . ?
O11 Si7 C52 C57 174.5(5) . . . . ?
O12 Si8 O4 Si2 57.1(6) . . . . ?
O12 Si8 O8 Si4 -170.1(5) . . . . ?
O12 Si8 C58 C59 59.6(7) . . . . ?
O12 Si8 C58 C63 -71.3(6) . . . . ?
O13 C64 C65 C66 32.7(8) . . . . ?
O14 C68 C69 C70 35.4(9) . . . . ?
O15 Si9 O16 Si10 -98.7(7) . . . . ?
O15 Si9 O17 Yb2 16.1(2) . . . . ?
O15 Si9 O17 Si15 -179.1(4) . . . . ?
O15 Si9 C72 C73 59.8(5) . . . . ?
O15 Si9 C72 C77 -170.1(4) . . . . ?
O16 Si9 O15 Yb1 -94.2(4) . . . . ?
O16 Si9 O15 Yb2 95.8(3) . . . . ?
O16 Si9 O17 Yb2 -103.07(19) . . . . ?
O16 Si9 O17 Si15 61.8(5) . . . . ?
O16 Si9 C72 C73 -177.3(4) . . . . ?
O16 Si9 C72 C77 -47.2(5) . . . . ?
O16 Si10 O18 Si16 -55.7(5) . . . . ?
O16 Si10 O19 Si11 50.8(6) . . . . ?
O16 Si10 C78 C79 54.7(5) . . . . ?
O16 Si10 C78 C83 -71.6(6) . . . . ?
O17 Si9 O15 Yb1 147.9(4) . . . . ?
O17 Si9 O15 Yb2 -22.1(3) . . . . ?
O17 Si9 O16 Si10 15.4(7) . . . . ?
O17 Si9 C72 C73 -57.3(5) . . . . ?
O17 Si9 C72 C77 72.8(5) . . . . ?
O17 Si15 O20 Si11 -68.3(6) . . . . ?
O17 Si15 O24 Si13 142.1(5) . . . . ?
O17 Si15 C105 C106 80.5(5) . . . . ?
O17 Si15 C105 C110 -151.6(5) . . . . ?
O18 Si10 O16 Si9 60.9(7) . . . . ?
O18 Si10 O19 Si11 -69.6(6) . . . . ?
O18 Si10 C78 C79 176.7(4) . . . . ?
O18 Si10 C78 C83 50.3(6) . . . . ?
O18 Si16 O22 Si12 51.9(11) . . . . ?
O18 Si16 C111 C112 50.7(6) . . . . ?
O18 Si16 C111 C116 176.1(5) . . . . ?
O19 Si10 O16 Si9 -59.8(7) . . . . ?
O19 Si10 O18 Si16 64.5(5) . . . . ?
O19 Si10 C78 C79 -63.7(5) . . . . ?
O19 Si10 C78 C83 169.9(5) . . . . ?
O19 Si11 O20 Si15 77.1(6) . . . . ?
O19 Si11 O21 Si12 -55.8(6) . . . . ?
O19 Si11 C84 C85 56.8(5) . . . . ?
O19 Si11 C84 C89 -178.9(5) . . . . ?
O20 Si11 O19 Si10 -40.6(6) . . . . ?
O20 Si11 O21 Si12 63.1(6) . . . . ?
O20 Si11 C84 C85 -61.4(5) . . . . ?
O20 Si11 C84 C89 62.8(6) . . . . ?
O20 Si15 O17 Yb2 121.6(3) . . . . ?
O20 Si15 O17 Si9 -37.3(5) . . . . ?
O20 Si15 O24 Si13 24.1(6) . . . . ?
O20 Si15 C105 C106 -160.0(4) . . . . ?
O20 Si15 C105 C110 -32.2(6) . . . . ?
O21 Si11 O19 Si10 78.6(6) . . . . ?
O21 Si11 O20 Si15 -42.6(6) . . . . ?
O21 Si11 C84 C85 178.5(5) . . . . ?
O21 Si11 C84 C89 -57.2(6) . . . . ?
O21 Si12 O22 Si16 -27.9(11) . . . . ?
O21 Si12 O23 Si13 21.5(5) . . . . ?
O21 Si12 C90 C91 -52.2(6) . . . . ?
O21 Si12 C90 C95 -175.5(5) . . . . ?
O22 Si12 O21 Si11 29.7(6) . . . . ?
O22 Si12 O23 Si13 -98.8(5) . . . . ?
O22 Si12 C90 C91 68.6(6) . . . . ?
O22 Si12 C90 C95 -54.6(6) . . . . ?
O22 Si16 O18 Si10 -68.5(5) . . . . ?
O22 Si16 C111 C112 -63.4(6) . . . . ?
O22 Si16 C111 C116 62.0(5) . . . . ?
O23 Si12 O21 Si11 -89.4(6) . . . . ?
O23 Si12 O22 Si16 89.7(11) . . . . ?
O23 Si12 C90 C91 -170.2(5) . . . . ?
O23 Si12 C90 C95 66.5(6) . . . . ?
O23 Si13 O24 Si15 -83.1(5) . . . . ?
O23 Si13 O25 Si14 46.0(7) . . . . ?
O23 Si13 C96 C97 -32.8(6) . . . . ?
O23 Si13 C96 C101 -158.6(4) . . . . ?
O24 Si13 O23 Si12 50.0(5) . . . . ?
O24 Si13 O25 Si14 163.3(6) . . . . ?
O24 Si13 C96 C97 -153.7(5) . . . . ?
O24 Si13 C96 C101 80.6(5) . . . . ?
O24 Si15 O17 Yb2 2.7(4) . . . . ?
O24 Si15 O17 Si9 -156.3(4) . . . . ?
O24 Si15 O20 Si11 48.2(6) . . . . ?
O24 Si15 C105 C106 -38.3(5) . . . . ?
O24 Si15 C105 C110 89.6(5) . . . . ?
O25 Si13 O23 Si12 165.6(4) . . . . ?
O25 Si13 O24 Si15 159.3(5) . . . . ?
O25 Si13 C96 C97 89.3(5) . . . . ?
O25 Si13 C96 C101 -36.4(6) . . . . ?
O26 Si16 O18 Si10 52.2(5) . . . . ?
O26 Si16 O22 Si12 -69.6(11) . . . . ?
O26 Si16 C111 C112 174.0(5) . . . . ?
O26 Si16 C111 C116 -60.5(6) . . . . ?
O27 C117 C118 C119 36.2(9) . . . . ?
O28 C121 C122 C123 37.3(6) . . . . ?
N1 N2 C7 C8 176.0(6) . . . . ?
N1 N2 C7 C12 -5.7(10) . . . . ?
N1 C1 C2 C3 175.5(7) . . . . ?
N1 C1 C6 C5 -176.5(6) . . . . ?
N2 N1 C1 C2 -0.8(9) . . . . ?
N2 N1 C1 C6 178.8(5) . . . . ?
N2 C7 C8 C9 -179.4(7) . . . . ?
N2 C7 C12 C11 179.9(7) . . . . ?
C1 N1 N2 Yb2 -109.5(5) . . . . ?
C1 N1 N2 C7 77.0(7) . . . . ?
C1 C2 C3 C4 2.5(12) . . . . ?
C2 C1 C6 C5 3.1(10) . . . . ?
C2 C3 C4 C5 0.2(13) . . . . ?
C3 C4 C5 C6 -1.2(11) . . . . ?
C4 C5 C6 C1 -0.5(10) . . . . ?
C6 C1 C2 C3 -4.0(10) . . . . ?
C7 C8 C9 C10 -1.4(14) . . . . ?
C8 C7 C12 C11 -1.8(11) . . . . ?
C8 C9 C10 C11 0.1(15) . . . . ?
C9 C10 C11 C12 0.3(14) . . . . ?
C10 C11 C12 C7 0.5(13) . . . . ?
C12 C7 C8 C9 2.2(11) . . . . ?
C13 Si1 O1 Yb1 161.5(4) . . . . ?
C13 Si1 O2 Si2 139.0(5) . . . . ?
C13 Si1 O3 Si7 -59.2(11) . . . . ?
C13 C14 C15 C16 -55.3(8) . . . . ?
C14 C13 C18 C17 -57.6(7) . . . . ?
C14 C15 C16 C17 52.1(9) . . . . ?
C15 C16 C17 C18 -53.0(9) . . . . ?
C16 C17 C18 C13 56.1(8) . . . . ?
C18 C13 C14 C15 57.2(7) . . . . ?
C19 Si2 O2 Si1 -177.7(5) . . . . ?
C19 Si2 O4 Si8 -160.0(5) . . . . ?
C19 Si2 O5 Si3 -157.6(5) . . . . ?
C19 C20 C21 C22 -55.5(9) . . . . ?
C20 C19 C24 C23 -54.6(8) . . . . ?
C20 C21 C22 C23 55.1(9) . . . . ?
C21 C22 C23 C24 -54.5(9) . . . . ?
C22 C23 C24 C19 55.5(9) . . . . ?
C24 C19 C20 C21 54.4(8) . . . . ?
C25 Si3 O5 Si2 166.1(5) . . . . ?
C25 Si3 O6 Si7 -178.4(5) . . . . ?
C25 Si3 O7 Si4 158.6(6) . . . . ?
C25 C26 C27 C28 56.6(13) . . . . ?
C26 C25 C30 C29 55.5(9) . . . . ?
C26 C27 C28 C29 -55.6(13) . . . . ?
C27 C28 C29 C30 53.7(12) . . . . ?
C28 C29 C30 C25 -54.1(10) . . . . ?
C30 C25 C26 C27 -55.6(11) . . . . ?
C31 Si4 O7 Si3 169.4(6) . . . . ?
C31 Si4 O8 Si8 -62.5(6) . . . . ?
C31 Si4 O9 Si5 178.4(5) . . . . ?
C31 C32 C33 C34 -57.9(10) . . . . ?
C32 C31 C36 C35 -56.4(10) . . . . ?
C32 C33 C34 C35 58.5(12) . . . . ?
C33 C34 C35 C36 -57.7(11) . . . . ?
C34 C35 C36 C31 56.4(10) . . . . ?
C36 C31 C32 C33 57.2(9) . . . . ?
C37 Si5 O9 Si4 -114.9(8) . . . . ?
C37 Si5 O10 Si6 -87.2(9) . . . . ?
C37 Si5 O11 Si7 48.3(9) . . . . ?
C37 C38 C39 C40 53.6(19) . . . . ?
C38 C37 C42 C41 55(2) . . . . ?
C38 C39 C40 C41 -57(2) . . . . ?
C39 C40 C41 C42 56(2) . . . . ?
C40 C41 C42 C37 -58(2) . . . . ?
C42 C37 C38 C39 -49.6(19) . . . . ?
C43 Si5 O9 Si4 -123.6(8) . . . . ?
C43 Si5 O10 Si6 -86.4(10) . . . . ?
C43 Si5 O11 Si7 56.1(8) . . . . ?
C43 C44 C45 C46 -53(2) . . . . ?
C44 C43 C48 C47 -55(2) . . . . ?
C44 C45 C46 C47 57.8(19) . . . . ?
C45 C46 C47 C48 -60(2) . . . . ?
C46 C47 C48 C43 56(2) . . . . ?
C48 C43 C44 C45 55(2) . . . . ?
C49 Si6 O10 Si5 40.3(7) . . . . ?
C50 Si6 O10 Si5 159.1(6) . . . . ?
C51 Si6 O10 Si5 -80.9(7) . . . . ?
C52 Si7 O3 Si1 82.9(10) . . . . ?
C52 Si7 O6 Si3 -169.3(5) . . . . ?
C52 Si7 O11 Si5 -98.5(6) . . . . ?
C52 C53 C54 C55 55.7(10) . . . . ?
C53 C52 C57 C56 54.7(9) . . . . ?
C53 C54 C55 C56 -58.0(11) . . . . ?
C54 C55 C56 C57 57.1(10) . . . . ?
C55 C56 C57 C52 -55.2(10) . . . . ?
C57 C52 C53 C54 -54.0(9) . . . . ?
C58 Si8 O4 Si2 -175.8(6) . . . . ?
C58 Si8 O8 Si4 61.4(6) . . . . ?
C58 Si8 O12 Yb1 -142.6(9) . . . . ?
C58 C59 C60 C61 53.2(11) . . . . ?
C59 C58 C63 C62 54.8(10) . . . . ?
C59 C60 C61 C62 -55.1(12) . . . . ?
C60 C61 C62 C63 56.7(13) . . . . ?
C61 C62 C63 C58 -56.1(13) . . . . ?
C63 C58 C59 C60 -53.3(10) . . . . ?
C64 O13 C67 C66 33.8(7) . . . . ?
C64 C65 C66 C67 -12.4(8) . . . . ?
C65 C66 C67 O13 -12.2(8) . . . . ?
C67 O13 C64 C65 -42.1(7) . . . . ?
C68 O14 C71 C70 -1.7(8) . . . . ?
C68 C69 C70 C71 -36.5(10) . . . . ?
C69 C70 C71 O14 24.6(9) . . . . ?
C71 O14 C68 C69 -19.8(8) . . . . ?
C72 Si9 O15 Yb1 25.9(5) . . . . ?
C72 Si9 O15 Yb2 -144.1(3) . . . . ?
C72 Si9 O16 Si10 137.2(6) . . . . ?
C72 Si9 O17 Yb2 138.8(2) . . . . ?
C72 Si9 O17 Si15 -56.3(5) . . . . ?
C72 C73 C74 C75 -52.7(9) . . . . ?
C73 C72 C77 C76 -53.2(8) . . . . ?
C73 C74 C75 C76 55.0(9) . . . . ?
C74 C75 C76 C77 -57.1(9) . . . . ?
C75 C76 C77 C72 56.4(8) . . . . ?
C77 C72 C73 C74 51.4(8) . . . . ?
C78 Si10 O16 Si9 -176.2(6) . . . . ?
C78 Si10 O18 Si16 -178.3(4) . . . . ?
C78 Si10 O19 Si11 170.1(6) . . . . ?
C78 C79 C80 C81 56.0(9) . . . . ?
C79 C78 C83 C82 53.5(8) . . . . ?
C79 C80 C81 C82 -55.3(10) . . . . ?
C80 C81 C82 C83 54.5(9) . . . . ?
C81 C82 C83 C78 -53.6(9) . . . . ?
C83 C78 C79 C80 -54.5(8) . . . . ?
C84 Si11 O19 Si10 -158.7(6) . . . . ?
C84 Si11 O20 Si15 -164.1(6) . . . . ?
C84 Si11 O21 Si12 -177.3(5) . . . . ?
C84 C85 C86 C87 -56.7(9) . . . . ?
C85 C84 C89 C88 -53.4(8) . . . . ?
C85 C86 C87 C88 57.2(9) . . . . ?
C86 C87 C88 C89 -55.9(10) . . . . ?
C87 C88 C89 C84 55.0(9) . . . . ?
C89 C84 C85 C86 54.4(8) . . . . ?
C90 Si12 O21 Si11 149.0(5) . . . . ?
C90 Si12 O22 Si16 -147.1(10) . . . . ?
C90 Si12 O23 Si13 140.4(4) . . . . ?
C90 C91 C92 C93 56.7(10) . . . . ?
C91 C90 C95 C94 52.9(8) . . . . ?
C91 C92 C93 C94 -58.1(10) . . . . ?
C92 C93 C94 C95 57.2(9) . . . . ?
C93 C94 C95 C90 -55.3(9) . . . . ?
C95 C90 C91 C92 -53.1(9) . . . . ?
C96 Si13 O23 Si12 -71.5(5) . . . . ?
C96 Si13 O24 Si15 39.3(6) . . . . ?
C96 Si13 O25 Si14 -77.3(7) . . . . ?
C96 C97 C98 C99 55.8(8) . . . . ?
C97 C96 C101 C100 53.1(8) . . . . ?
C97 C98 C99 C100 -56.7(8) . . . . ?
C98 C99 C100 C101 56.6(8) . . . . ?
C99 C100 C101 C96 -56.2(8) . . . . ?
C101 C96 C97 C98 -53.4(8) . . . . ?
C102 Si14 O25 Si13 -37.8(8) . . . . ?
C103 Si14 O25 Si13 83.5(7) . . . . ?
C104 Si14 O25 Si13 -158.8(7) . . . . ?
C105 Si15 O17 Yb2 -119.3(3) . . . . ?
C105 Si15 O17 Si9 81.7(5) . . . . ?
C105 Si15 O20 Si11 170.9(6) . . . . ?
C105 Si15 O24 Si13 -96.3(5) . . . . ?
C105 C106 C107 C108 -54.2(9) . . . . ?
C106 C105 C110 C109 -53.6(8) . . . . ?
C106 C107 C108 C109 55.7(9) . . . . ?
C107 C108 C109 C110 -55.7(9) . . . . ?
C108 C109 C110 C105 55.4(9) . . . . ?
C110 C105 C106 C107 52.9(8) . . . . ?
C111 Si16 O18 Si10 176.7(4) . . . . ?
C111 Si16 O22 Si12 166.0(10) . . . . ?
C111 C112 C113 C114 -55.9(10) . . . . ?
C112 C111 C116 C115 -54.8(8) . . . . ?
C112 C113 C114 C115 56.0(9) . . . . ?
C113 C114 C115 C116 -56.3(9) . . . . ?
C114 C115 C116 C111 56.2(9) . . . . ?
C116 C111 C112 C113 54.9(9) . . . . ?
C117 O27 C120 C119 0.5(8) . . . . ?
C117 C118 C119 C120 -35.8(10) . . . . ?
C118 C119 C120 O27 22.7(9) . . . . ?
C120 O27 C117 C118 -22.4(8) . . . . ?
C121 O28 C124 C123 0.5(7) . . . . ?
C121 C122 C123 C124 -37.1(7) . . . . ?
C122 C123 C124 O28 22.7(7) . . . . ?
C124 O28 C121 C122 -23.8(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.169 0.176 0.505 170.6 69.8 '1.75 THF'
2 -0.169 -0.176 0.495 170.6 71.6 '1.75 THF'
3 0.000 0.500 0.966 1624.3 564.0 '14 THF'
